N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

C18H25FN4O — CID 129006477

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ncccn1)C(=O)C1CC=CCC1
InChIInChI=1S/C18H25FN4O/c1-22(18(24)14-6-3-2-4-7-14)12-16-10-15(19)11-23(16)13-17-20-8-5-9-21-17/h2-3,5,8-9,14-16H,4,6-7,10-13H2,1H3/t14?,15-,16-/m0/s1
InChIKeySYCNWTVXRKIVCJ-YVZMLIKISA-N
MW332.42 g/mol
LogP2.20
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 129006477) has the molecular formula C18H25FN4O and a molecular weight of 332.42 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID129006477
Molecular FormulaC18H25FN4O
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ncccn1)C(=O)C1CC=CCC1
InChIInChI=1S/C18H25FN4O/c1-22(18(24)14-6-3-2-4-7-14)12-16-10-15(19)11-23(16)13-17-20-8-5-9-21-17/h2-3,5,8-9,14-16H,4,6-7,10-13H2,1H3/t14?,15-,16-/m0/s1
InChIKeySYCNWTVXRKIVCJ-YVZMLIKISA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-{4-(2-pyrimidinyl)-1-piperazinyl}butyl]-4-cyclohexene-1,2-dicarboximide hydrochloride
CID 15592392
N~1~-[(3S,4R)-4-[(Dimethylamino)methyl]-1-(4-pyrimidinyl)tetrahydro-1H-pyrrol-3-YL]-3-cyclohexene-1-carboxamide
CID 91923169
N-((1-(pyrimidin-2-yl)piperidin-4-yl)methyl)cyclohex-3-enecarboxamide
CID 71796746
2-Cyclohexyl-N-[(3S4R)-4-[(dimethylamino)methyl]-1-(pyrimidin-4-YL)pyrrolidin-3-YL]acetamide
CID 91922867
2-[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17425172
(1S)-N-[2-(pyrimidin-2-ylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 40150148
2-{4-[1-(4,4,4-Trifluorobutanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45224737
2-{4-[1-(3,3,3-Trifluoropropanoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45227957
2-cyclopent-2-en-1-yl-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 45883686
Cyclopent-3-en-1-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 75506209
2-methyl-N-[(1S)-1-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]propyl]propanamide
CID 95191536
(5S)-7-cyclopentyl-2-(pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97132436

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (CID 129006477) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1ncccn1)C(=O)C1CC=CCC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is SYCNWTVXRKIVCJ-YVZMLIKISA-N. The full InChI is InChI=1S/C18H25FN4O/c1-22(18(24)14-6-3-2-4-7-14)12-16-10-15(19)11-23(16)13-17-20-8-5-9-21-17/h2-3,5,8-9,14-16H,4,6-7,10-13H2,1H3/t14?,15-,16-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 332.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129006477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).